[6-bromo-4-[3-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone

C23H24BrN3O — CID 66715828

IUPAC[6-bromo-4-[3-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone
SMILESCN(C)CCc1cccc(Nc2c(C(=O)C3CC3)cnc3ccc(Br)cc23)c1
InChIInChI=1S/C23H24BrN3O/c1-27(2)11-10-15-4-3-5-18(12-15)26-22-19-13-17(24)8-9-21(19)25-14-20(22)23(28)16-6-7-16/h3-5,8-9,12-14,16H,6-7,10-11H2,1-2H3,(H,25,26)
InChIKeyKNQTUPYJVAOIJC-UHFFFAOYSA-N
MW438.37 g/mol
LogP5.44
Rot. Bonds7

About [6-bromo-4-[3-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone

[6-bromo-4-[3-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone (PubChem CID 66715828) has the molecular formula C23H24BrN3O and a molecular weight of 438.37 g/mol. Its IUPAC name is [6-bromo-4-[3-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[6-bromo-4-[3-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone
PubChem CID66715828
Molecular FormulaC23H24BrN3O
Molecular Weight438.37 g/mol
Exact Mass437.11
IUPAC Name[6-bromo-4-[3-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone
SMILESCN(C)CCc1cccc(Nc2c(C(=O)C3CC3)cnc3ccc(Br)cc23)c1
InChIInChI=1S/C23H24BrN3O/c1-27(2)11-10-15-4-3-5-18(12-15)26-22-19-13-17(24)8-9-21(19)25-14-20(22)23(28)16-6-7-16/h3-5,8-9,12-14,16H,6-7,10-11H2,1-2H3,(H,25,26)
InChIKeyKNQTUPYJVAOIJC-UHFFFAOYSA-N
XLogP5.44
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.37
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-bromo-4-[3-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone?
The IUPAC name of [6-bromo-4-[3-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone (CID 66715828) is [6-bromo-4-[3-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [6-bromo-4-[3-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone?
The canonical SMILES for [6-bromo-4-[3-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone is CN(C)CCc1cccc(Nc2c(C(=O)C3CC3)cnc3ccc(Br)cc23)c1.
What is the InChIKey of [6-bromo-4-[3-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone?
The InChIKey is KNQTUPYJVAOIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O/c1-27(2)11-10-15-4-3-5-18(12-15)26-22-19-13-17(24)8-9-21(19)25-14-20(22)23(28)16-6-7-16/h3-5,8-9,12-14,16H,6-7,10-11H2,1-2H3,(H,25,26).
What are the key properties of [6-bromo-4-[3-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone?
[6-bromo-4-[3-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone has a molecular weight of 438.37 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-4-[3-[2-(dimethylamino)ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 66715828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).